3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

C18H21N6O3PS — CID 2320461

IUPAC3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCCN(CC)P1(=S)OC(c2ccc([N+](=O)[O-])cc2)=Nc2c1c(C)nn2CCC#N
InChIInChI=1S/C18H21N6O3PS/c1-4-22(5-2)28(29)16-13(3)21-23(12-6-11-19)17(16)20-18(27-28)14-7-9-15(10-8-14)24(25)26/h7-10H,4-6,12H2,1-3H3
InChIKeyWEUFPFHBKDMFKB-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.40
Rot. Bonds7

About 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 2320461) has the molecular formula C18H21N6O3PS and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
PubChem CID2320461
Molecular FormulaC18H21N6O3PS
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCCN(CC)P1(=S)OC(c2ccc([N+](=O)[O-])cc2)=Nc2c1c(C)nn2CCC#N
InChIInChI=1S/C18H21N6O3PS/c1-4-22(5-2)28(29)16-13(3)21-23(12-6-11-19)17(16)20-18(27-28)14-7-9-15(10-8-14)24(25)26/h7-10H,4-6,12H2,1-3H3
InChIKeyWEUFPFHBKDMFKB-UHFFFAOYSA-N
XLogP3.40
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-Fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320436
N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate
CID 85145611
3-(7-Methyl-3-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320466
3-[1-(Diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320464
3-[1-(Azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2319690
3-[3-(4-Fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320437
3-[1-(Diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320438
3-[(1R)-1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864830
3-[(1R)-3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864877
3-[(1S)-3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864878
3-[(1R)-3-(4-fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864879
3-[(1S)-3-(4-fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864880

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 2320461) is 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is CCN(CC)P1(=S)OC(c2ccc([N+](=O)[O-])cc2)=Nc2c1c(C)nn2CCC#N.
What is the InChIKey of 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The InChIKey is WEUFPFHBKDMFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N6O3PS/c1-4-22(5-2)28(29)16-13(3)21-23(12-6-11-19)17(16)20-18(27-28)14-7-9-15(10-8-14)24(25)26/h7-10H,4-6,12H2,1-3H3.
What are the key properties of 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 432.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2320461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).